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Table 3. Calculated transition state properties for R=Ph (scheme 2).
Transition State B3LYP/TZVP/SCRF=DMSO B3LYP+D3/TZVP/SCRF=DMSO
Isomer Conf. ΔE ΔΔG298 Pop. 3D DataCite
DOI		 ΔE D3c ΔΔG298 Pop. 3D DataCite
DOI
(S, R)
[anti] 		1 0.00 0.00 99.94% Retrieve 18809 0.00 -36.52 0.05 99.30% Retrieve (NCI) 18823
2 0.44 0.18 Retrieve 18808 0.25 -36.79 0.00d,g,j
(+20.5)f 		Retrieve (NCI) 18824
3 1.04 1.68 Retrieve 18810 1.47 -35.99 2.20 Retrieve (NCI) 18825
4 0.98 1.64 Retrieve 18811 1.07 -36.38 1.87 Retrieve (NCI) 18828
(S, S)
[syn] 		1 3.75 4.60 0.05% Retrieve 18820 1.57 -38.93 3.04 0.68% Retrieve (NCI) 18836
2 3.99 4.59 Retrieve 18821 1.73 -39.06 2.97k Retrieve (NCI) 18838
3 4.67 6.34 Retrieve 18822 2.70 -38.75 4.78 Retrieve (NCI) 18837
4 4.35 6.00 Retrieve 18827 1.96 -39.19 4.27 Retrieve (NCI) 10042/24878
(R, R)
[ent syn] 		1 5.73 6.96 0.01% Retrieve 18816 5.24 -37.11 7.05 0.01% Retrieve (NCI) 18832
2 3.99 5.43 Retrieve 18818 3.19 -37.56 5.14 Retrieve (NCI) 18833
3 6.16 7.72 Retrieve 18817 5.87 -37.08 7.59 Retrieve (NCI) 18834
4 4.70 6.31 Retrieve 18819 4.30 -37.22 5.93 Retrieve (NCI) 18835
(R, S)
[ent anti] 		1 7.34 7.51 0.00% Retrieve 18812 7.51 -36.32 7.14 0.01% Retrieve (NCI) 18829
2 5.43 6.15 Retrieve 18813 5.35 -36.54 5.38 Retrieve (NCI) 18826
3 8.06 7.78 Retrieve 18814 8.36 -36.24 7.88 Retrieve (NCI) 18830
4 6.19 6.52 Retrieve 18815 6.43 -36.44 5.81 Retrieve (NCI) 18831

The above table uses DataCite content negotiation to retrieve data files from a repository, with repository prefix 10.14469/ch/